Phys. Rev. Lett. 88, 255506 (2002) [5 pages]Combined Electronic Structure and Evolutionary Search Approach to Materials DesignReceived 20 February 2002; published 10 June 2002 We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new “super alloys” are identified in this way. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.255506
DOI:
10.1103/PhysRevLett.88.255506
PACS:
81.05.Bx, 61.66.Dk, 71.15.Mb
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